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NdBe(HO2)2

Alexandria ALEX

Alex-ID: agm004787201 · Space group: I222 (#23)

Basic Information

Formula
NdBe(HO2)2
Alex-ID
agm004787201
Elements
4
Sites
8
Space group
I222 (#23)
Crystal system
orthorhombic
Volume
73.09
ų
Cell a
4.3210
Å
Cell b
4.6555
Å
Cell c
4.6555
Å
α angle
72.79
°
β angle
62.35
°
γ angle
62.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdBe(HO2)2
Nd
1.00 · 12.5%
Be
1.00 · 12.5%
H
2.00 · 25.0%
O
4.00 · 50.0%

Energy & Stability

Energy above hull
0.2715
eV/atom
Formation energy
-2.2641
eV/atom
Corrected total energy
-52.9235
eV
Raw total energy
-50.1143
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0115
eV
DOS at Fermi level
2.2357
Total magnetisation
1.0096
μB

Additional Information

Prototype ID

ABC2D4_10_spg23

Decomposition

NdO2 BeO H2O

Computed at

2022-07-14 08:53:23.349067

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004787201).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm004787201
data_agm004787201
_cell_length_a     4.32097
_cell_length_b     4.65545
_cell_length_c     4.65545
_cell_angle_alpha  72.79008
_cell_angle_beta   62.34956
_cell_angle_gamma  62.34956
_cell_volume       73.09256
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  Be1 Be 0.50000 0.50000 0.50000 1.00000
  H1 H 0.16252 0.33748 0.33748 1.00000
  H2 H 0.83748 0.66252 0.66252 1.00000
  O1 O 0.39589 0.21278 0.46731 1.00000
  O2 O 0.07597 0.78722 0.53269 1.00000
  O3 O 0.92403 0.46731 0.21278 1.00000
  O4 O 0.60411 0.53269 0.78722 1.00000
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